Materials id 23705 / Na3AlH6 / P2_1/c (14)
==============================================================================

- Date page updated: 2018-4-17
- Space group type: P2_1/c (14) / -P 2ybc
- Number of formula units (Z): 2
- Phonon raw data: :download:`mp-23705-20180417.tar.lzma <./mp-23705-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23705/ <https://www.materialsproject.org/materials/mp-23705/>`_

Phonon band structure
----------------------

.. image:: mp-23705-band.png

Phonon DOS
-----------

.. image:: mp-23705-dos.png

Thermal properties at constant volume
--------------------------------------

Imaginary modes are excluded if they exist.

.. image:: mp-23705-tprops.png

POSCAR.yaml
----------------

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

::

   lattice:
   - [     5.2670109099999998,     0.0000000000000000,    -0.0003305300000000 ] # a
   - [     0.0000000000000000,     5.4620663699999996,     0.0000000000000000 ] # b
   - [    -5.2708489900000002,     0.0000000000000000,     7.5751929200000001 ] # c
   points:
   - symbol: H  # 1
     coordinates: [  0.2242341800000000,  0.7708565800000000,  0.5625355100000000 ]
     mass: 1.007940
   - symbol: H  # 2
     coordinates: [  0.7757658200000001,  0.2708565800000000,  0.9374644900000000 ]
     mass: 1.007940
   - symbol: H  # 3
     coordinates: [  0.7757658200000001,  0.2291434200000000,  0.4374644900000000 ]
     mass: 1.007940
   - symbol: H  # 4
     coordinates: [  0.2242341800000000,  0.7291434200000000,  0.0625355100000000 ]
     mass: 1.007940
   - symbol: H  # 5
     coordinates: [  0.6803022800000000,  0.8299669400000000,  0.9557737800000000 ]
     mass: 1.007940
   - symbol: H  # 6
     coordinates: [  0.3196977200000000,  0.3299669400000000,  0.5442262200000000 ]
     mass: 1.007940
   - symbol: H  # 7
     coordinates: [  0.3196977200000000,  0.1700330600000000,  0.0442262200000000 ]
     mass: 1.007940
   - symbol: H  # 8
     coordinates: [  0.6803022800000000,  0.6700330600000000,  0.4557737800000000 ]
     mass: 1.007940
   - symbol: H  # 9
     coordinates: [  0.8809539000000000,  0.9527663200000001,  0.7808052100000000 ]
     mass: 1.007940
   - symbol: H  # 10
     coordinates: [  0.1190461000000000,  0.4527663200000000,  0.7191947900000000 ]
     mass: 1.007940
   - symbol: H  # 11
     coordinates: [  0.1190461000000000,  0.0472336800000000,  0.2191947900000000 ]
     mass: 1.007940
   - symbol: H  # 12
     coordinates: [  0.8809539000000000,  0.5472336799999999,  0.2808052100000000 ]
     mass: 1.007940
   - symbol: Na # 13
     coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
     mass: 22.989769
   - symbol: Na # 14
     coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
     mass: 22.989769
   - symbol: Na # 15
     coordinates: [  0.7373415300000000,  0.9527044099999999,  0.2474030900000000 ]
     mass: 22.989769
   - symbol: Na # 16
     coordinates: [  0.2626584700000000,  0.4527044100000000,  0.2525969100000000 ]
     mass: 22.989769
   - symbol: Na # 17
     coordinates: [  0.2626584700000000,  0.0472955900000000,  0.7525969100000000 ]
     mass: 22.989769
   - symbol: Na # 18
     coordinates: [  0.7373415300000000,  0.5472955900000001,  0.7474030900000000 ]
     mass: 22.989769
   - symbol: Al # 19
     coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
     mass: 26.981539
   - symbol: Al # 20
     coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
     mass: 26.981539
   poscar_order:
   - 1
   - 2
   - 3
   - 4
   - 5
   - 6
   - 7
   - 8
   - 9
   - 10
   - 11
   - 12
   - 13
   - 14
   - 15
   - 16
   - 17
   - 18
   - 19
   - 20

Citation
-----------

.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath

..

The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.

License
--------------

The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
<http://creativecommons.org/licenses/by/4.0/>`_.

.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
   :target: http://creativecommons.org/licenses/by/4.0/
   :alt: license